Structure of PDB 7oss Chain A Binding Site BS01

Receptor Information
>7oss Chain A (length=194) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPEHWTDMNHQLFCMVQLEPGQSEYNTIKDKFTRTCSSYAIEKIERIQNA
FLWQSYQVKKRQMDIKNDHKNNERLLFHGTDADSVPYVNQHGFNRSCNAV
SYGKGTYFAVDASYSAKDTYSKPDSNGRKHMYVVRVLTGVFTKGRAGLVT
PPPKNPHNPTDLFDSVTNNTRSPKLFVVFFDNQAYPEYLITFTA
Ligand information
Ligand ID0SI
InChIInChI=1S/C18H13NO2S/c20-17-14-7-6-13(21-11-12-4-2-1-3-5-12)10-16(14)15-8-9-22-18(15)19-17/h1-10H,11H2,(H,19,20)
InChIKeyDQIYFADDZCXPMK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C1Nc2sccc2c3cc(OCc4ccccc4)ccc13
OpenEye OEToolkits 2.0.7c1ccc(cc1)COc2ccc3c(c2)-c4ccsc4NC3=O
FormulaC18 H13 N O2 S
Name8-phenylmethoxy-4~{H}-thieno[2,3-c]isoquinolin-5-one
ChEMBLCHEMBL5076823
DrugBank
ZINC
PDB chain7oss Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7oss Analogs of TIQ-A as inhibitors of human mono-ADP-ribosylating PARPs.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		H559 G560 S585 Y586 Y591 Y598 S599 Y604
Binding residue
(residue number reindexed from 1)		H78 G79 S101 Y102 Y107 Y114 S115 Y120
Annotation score1
Enzymatic activity
Enzyme Commision number 2.4.2.-
Gene Ontology
Molecular Function
GO:0003950 NAD+-protein poly-ADP-ribosyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:7oss, PDBe:7oss, PDBj:7oss
PDBsum7oss
PubMed34801828
UniProtQ460N3|PAR15_HUMAN Protein mono-ADP-ribosyltransferase PARP15 (Gene Name=PARP15)

[Back to BioLiP]